optimize
Objective functions for training against ESP and electric field data
Classes
A utility class which contains helper functions for computing the contributions to a least squares objective function which captures the deviation of the electric field computed using molecular partial charges and the electric field computed by a QM calculation.
A class that stores precalculated values used to compute the difference between a reference set of electric field vectors and a set computed using a set of fixed partial charges.
A utility class which contains helper functions for computing the contributions to a least squares objective function which captures the deviation of the ESP computed using molecular partial charges and the ESP computed by a QM calculation.
A class that stores precalculated values used to compute the difference between a reference set of electrostatic potentials and a set computed using a set of fixed partial charges.